5-{[(4E)-6,6-dimethyl-4-(2-phenylhydrazin-1-ylidene)oxan-3-yl]methyl}-2,2-dimethyloxan-4-one

• ChemBase编号: 201345
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: C\1(=N\Nc2ccccc2)/C(CC2C(=O)CC(OC2)(C)C)COC(C1)(C)C
• Canonical SMILES: O=C1CC(C)(C)OCC1CC1COC(C/C/1=N\Nc1ccccc1)(C)C
• InChI: InChI=1S/C21H30N2O3/c1-20(2)11-18(23-22-17-8-6-5-7-9-17)15(13-25-20)10-16-14-26-21(3,4)12-19(16)24/h5-9,15-16,22H,10-14H2,1-4H3/b23-18+
• InChIKey: HPBUPLSCXWKXPB-PTGBLXJZSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4E)-6,6-dimethyl-4-(2-phenylhydrazin-1-ylidene)oxan-3-yl]methyl}-2,2-dimethyloxan-4-one
• IUPAC传统名: 5-{[(4E)-6,6-dimethyl-4-(2-phenylhydrazin-1-ylidene)oxan-3-yl]methyl}-2,2-dimethyloxan-4-one

登记号

• PubChem SID: 164257255
• PubChem CID: 6305731

理论计算性质

• Acid pKa: 16.678192
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.788601
• LogD (pH = 7.4): 3.892891
• Log P: 3.9018714
• 摩尔折射率: 103.5733 cm^3
• 极化性: 39.810066 Å^3
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds